[gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / ForGromos53a6_Pdb2gmxTest_ProducesMatchingTopology_10.xml
| blob | edc569fe5144e195a857d16b1ec81e55474dd811 |
1 <?xml version="1.0"?>
2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
3 <ReferenceData>
4 <OutputFiles Name="Files">
5 <File Name="-o">
6 <GroFile Name="Header">
7 <String Name="Title">Protein (third fragment of regressiontests/complex/aminoacids.gro)</String>
8 <Int Name="Number of atoms">170</Int>
9 </GroFile>
10 </File>
11 <File Name="-p">
12 <String Name="Contents"><![CDATA[
13 ;
14 ;
15 ; This is a standalone topology file
16 ;
17 ; Created by:
18 ;
19 ; Command line:
20 ; Force field was read from the standard GROMACS share directory.
21 ;
23 ; Include forcefield parameters
24 #include "gromos53a6.ff/forcefield.itp"
26 [ moleculetype ]
27 ; Name nrexcl
28 Protein 3
30 [ atoms ]
31 ; nr type resnr residue atom cgnr charge mass typeB chargeB massB
32 ; residue 34 ALA rtp ALA q +1.0
33 1 NL 34 ALA N 1 0.129 14.0067
34 2 H 34 ALA H1 1 0.248 1.008
35 3 H 34 ALA H2 1 0.248 1.008
36 4 H 34 ALA H3 1 0.248 1.008
37 5 CH1 34 ALA CA 2 0.127 13.019
38 6 CH3 34 ALA CB 2 0 15.035
39 7 C 34 ALA C 3 0.45 12.011
40 8 O 34 ALA O 3 -0.45 15.9994 ; qtot 1
41 ; residue 35 VAL rtp VAL q 0.0
42 9 N 35 VAL N 4 -0.31 14.0067
43 10 H 35 VAL H 4 0.31 1.008
44 11 CH1 35 VAL CA 5 0 13.019
45 12 CH1 35 VAL CB 5 0 13.019
46 13 CH3 35 VAL CG1 5 0 15.035
47 14 CH3 35 VAL CG2 5 0 15.035
48 15 C 35 VAL C 6 0.45 12.011
49 16 O 35 VAL O 6 -0.45 15.9994 ; qtot 1
50 ; residue 36 PRO rtp PRO q 0.0
51 17 N 36 PRO N 7 0 14.0067
52 18 CH1 36 PRO CA 8 0 13.019
53 19 CH2r 36 PRO CB 8 0 14.027
54 20 CH2r 36 PRO CG 9 0 14.027
55 21 CH2r 36 PRO CD 9 0 14.027
56 22 C 36 PRO C 10 0.45 12.011
57 23 O 36 PRO O 10 -0.45 15.9994 ; qtot 1
58 ; residue 37 GLY rtp GLY q 0.0
59 24 N 37 GLY N 11 -0.31 14.0067
60 25 H 37 GLY H 11 0.31 1.008
61 26 CH2 37 GLY CA 12 0 14.027
62 27 C 37 GLY C 13 0.45 12.011
63 28 O 37 GLY O 13 -0.45 15.9994 ; qtot 1
64 ; residue 38 TYR rtp TYR q 0.0
65 29 N 38 TYR N 14 -0.31 14.0067
66 30 H 38 TYR H 14 0.31 1.008
67 31 CH1 38 TYR CA 15 0 13.019
68 32 CH2 38 TYR CB 15 0 14.027
69 33 C 38 TYR CG 15 0 12.011
70 34 C 38 TYR CD1 16 -0.14 12.011
71 35 HC 38 TYR HD1 16 0.14 1.008
72 36 C 38 TYR CD2 17 -0.14 12.011
73 37 HC 38 TYR HD2 17 0.14 1.008
74 38 C 38 TYR CE1 18 -0.14 12.011
75 39 HC 38 TYR HE1 18 0.14 1.008
76 40 C 38 TYR CE2 19 -0.14 12.011
77 41 HC 38 TYR HE2 19 0.14 1.008
78 42 C 38 TYR CZ 20 0.203 12.011
79 43 OA 38 TYR OH 20 -0.611 15.9994
80 44 H 38 TYR HH 20 0.408 1.008
81 45 C 38 TYR C 21 0.45 12.011
82 46 O 38 TYR O 21 -0.45 15.9994 ; qtot 1
83 ; residue 39 ASP rtp ASP q -1.0
84 47 N 39 ASP N 22 -0.31 14.0067
85 48 H 39 ASP H 22 0.31 1.008
86 49 CH1 39 ASP CA 23 0 13.019
87 50 CH2 39 ASP CB 23 0 14.027
88 51 C 39 ASP CG 24 0.27 12.011
89 52 OM 39 ASP OD1 24 -0.635 15.9994
90 53 OM 39 ASP OD2 24 -0.635 15.9994
91 54 C 39 ASP C 25 0.45 12.011
92 55 O 39 ASP O 25 -0.45 15.9994 ; qtot 0
93 ; residue 40 LYS rtp LYSH q +1.0
94 56 N 40 LYS N 26 -0.31 14.0067
95 57 H 40 LYS H 26 0.31 1.008
96 58 CH1 40 LYS CA 27 0 13.019
97 59 CH2 40 LYS CB 27 0 14.027
98 60 CH2 40 LYS CG 28 0 14.027
99 61 CH2 40 LYS CD 28 0 14.027
100 62 CH2 40 LYS CE 29 0.127 14.027
101 63 NL 40 LYS NZ 29 0.129 14.0067
102 64 H 40 LYS HZ1 29 0.248 1.008
103 65 H 40 LYS HZ2 29 0.248 1.008
104 66 H 40 LYS HZ3 29 0.248 1.008
105 67 C 40 LYS C 30 0.45 12.011
106 68 O 40 LYS O 30 -0.45 15.9994 ; qtot 1
107 ; residue 41 ILE rtp ILE q 0.0
108 69 N 41 ILE N 31 -0.31 14.0067
109 70 H 41 ILE H 31 0.31 1.008
110 71 CH1 41 ILE CA 32 0 13.019
111 72 CH1 41 ILE CB 33 0 13.019
112 73 CH2 41 ILE CG1 33 0 14.027
113 74 CH3 41 ILE CG2 33 0 15.035
114 75 CH3 41 ILE CD 33 0 15.035
115 76 C 41 ILE C 34 0.45 12.011
116 77 O 41 ILE O 34 -0.45 15.9994 ; qtot 1
117 ; residue 42 PRO rtp PRO q 0.0
118 78 N 42 PRO N 35 0 14.0067
119 79 CH1 42 PRO CA 36 0 13.019
120 80 CH2r 42 PRO CB 36 0 14.027
121 81 CH2r 42 PRO CG 37 0 14.027
122 82 CH2r 42 PRO CD 37 0 14.027
123 83 C 42 PRO C 38 0.45 12.011
124 84 O 42 PRO O 38 -0.45 15.9994 ; qtot 1
125 ; residue 43 ASP rtp ASP q -1.0
126 85 N 43 ASP N 39 -0.31 14.0067
127 86 H 43 ASP H 39 0.31 1.008
128 87 CH1 43 ASP CA 40 0 13.019
129 88 CH2 43 ASP CB 40 0 14.027
130 89 C 43 ASP CG 41 0.27 12.011
131 90 OM 43 ASP OD1 41 -0.635 15.9994
132 91 OM 43 ASP OD2 41 -0.635 15.9994
133 92 C 43 ASP C 42 0.45 12.011
134 93 O 43 ASP O 42 -0.45 15.9994 ; qtot 0
135 ; residue 44 TYR rtp TYR q 0.0
136 94 N 44 TYR N 43 -0.31 14.0067
137 95 H 44 TYR H 43 0.31 1.008
138 96 CH1 44 TYR CA 44 0 13.019
139 97 CH2 44 TYR CB 44 0 14.027
140 98 C 44 TYR CG 44 0 12.011
141 99 C 44 TYR CD1 45 -0.14 12.011
142 100 HC 44 TYR HD1 45 0.14 1.008
143 101 C 44 TYR CD2 46 -0.14 12.011
144 102 HC 44 TYR HD2 46 0.14 1.008
145 103 C 44 TYR CE1 47 -0.14 12.011
146 104 HC 44 TYR HE1 47 0.14 1.008
147 105 C 44 TYR CE2 48 -0.14 12.011
148 106 HC 44 TYR HE2 48 0.14 1.008
149 107 C 44 TYR CZ 49 0.203 12.011
150 108 OA 44 TYR OH 49 -0.611 15.9994
151 109 H 44 TYR HH 49 0.408 1.008
152 110 C 44 TYR C 50 0.45 12.011
153 111 O 44 TYR O 50 -0.45 15.9994 ; qtot 0
154 ; residue 45 HIS rtp HISB q 0.0
155 112 N 45 HIS N 51 -0.31 14.0067
156 113 H 45 HIS H 51 0.31 1.008
157 114 CH1 45 HIS CA 52 0 13.019
158 115 CH2 45 HIS CB 52 0 14.027
159 116 C 45 HIS CG 53 0 12.011
160 117 NR 45 HIS ND1 53 -0.54 14.0067
161 118 C 45 HIS CD2 53 0 12.011
162 119 HC 45 HIS HD2 53 0.14 1.008
163 120 C 45 HIS CE1 53 0 12.011
164 121 HC 45 HIS HE1 53 0.14 1.008
165 122 NR 45 HIS NE2 53 -0.05 14.0067
166 123 H 45 HIS HE2 53 0.31 1.008
167 124 C 45 HIS C 54 0.45 12.011
168 125 O 45 HIS O 54 -0.45 15.9994 ; qtot 0
169 ; residue 46 MET rtp MET q 0.0
170 126 N 46 MET N 55 -0.31 14.0067
171 127 H 46 MET H 55 0.31 1.008
172 128 CH1 46 MET CA 56 0 13.019
173 129 CH2 46 MET CB 56 0 14.027
174 130 CH2 46 MET CG 57 0.241 14.027
175 131 S 46 MET SD 57 -0.482 32.06
176 132 CH3 46 MET CE 57 0.241 15.035
177 133 C 46 MET C 58 0.45 12.011
178 134 O 46 MET O 58 -0.45 15.9994 ; qtot 0
179 ; residue 47 TRP rtp TRP q 0.0
180 135 N 47 TRP N 59 -0.31 14.0067
181 136 H 47 TRP H 59 0.31 1.008
182 137 CH1 47 TRP CA 60 0 13.019
183 138 CH2 47 TRP CB 60 0 14.027
184 139 C 47 TRP CG 61 -0.21 12.011
185 140 C 47 TRP CD1 61 -0.14 12.011
186 141 HC 47 TRP HD1 61 0.14 1.008
187 142 C 47 TRP CD2 61 0 12.011
188 143 NR 47 TRP NE1 61 -0.1 14.0067
189 144 H 47 TRP HE1 61 0.31 1.008
190 145 C 47 TRP CE2 61 0 12.011
191 146 C 47 TRP CE3 62 -0.14 12.011
192 147 HC 47 TRP HE3 62 0.14 1.008
193 148 C 47 TRP CZ2 63 -0.14 12.011
194 149 HC 47 TRP HZ2 63 0.14 1.008
195 150 C 47 TRP CZ3 64 -0.14 12.011
196 151 HC 47 TRP HZ3 64 0.14 1.008
197 152 C 47 TRP CH2 65 -0.14 12.011
198 153 HC 47 TRP HH2 65 0.14 1.008
199 154 C 47 TRP C 66 0.45 12.011
200 155 O 47 TRP O 66 -0.45 15.9994 ; qtot 0
201 ; residue 48 VAL rtp VAL q 0.0
202 156 N 48 VAL N 67 -0.31 14.0067
203 157 H 48 VAL H 67 0.31 1.008
204 158 CH1 48 VAL CA 68 0 13.019
205 159 CH1 48 VAL CB 68 0 13.019
206 160 CH3 48 VAL CG1 68 0 15.035
207 161 CH3 48 VAL CG2 68 0 15.035
208 162 C 48 VAL C 69 0.45 12.011
209 163 O 48 VAL O 69 -0.45 15.9994 ; qtot 0
210 ; residue 49 ALA rtp ALA q -1.0
211 164 N 49 ALA N 70 -0.31 14.0067
212 165 H 49 ALA H 70 0.31 1.008
213 166 CH1 49 ALA CA 71 0 13.019
214 167 CH3 49 ALA CB 71 0 15.035
215 168 C 49 ALA C 72 0.27 12.011
216 169 OM 49 ALA O1 72 -0.635 15.9994
217 170 OM 49 ALA O2 72 -0.635 15.9994 ; qtot -1
219 [ bonds ]
220 ; ai aj funct c0 c1 c2 c3
221 1 2 2 gb_2
222 1 3 2 gb_2
223 1 4 2 gb_2
224 1 5 2 gb_21
225 5 6 2 gb_27
226 5 7 2 gb_27
227 7 8 2 gb_5
228 7 9 2 gb_10
229 9 10 2 gb_2
230 9 11 2 gb_21
231 11 12 2 gb_27
232 11 15 2 gb_27
233 12 13 2 gb_27
234 12 14 2 gb_27
235 15 16 2 gb_5
236 15 17 2 gb_10
237 17 18 2 gb_21
238 17 21 2 gb_21
239 18 19 2 gb_27
240 18 22 2 gb_27
241 19 20 2 gb_27
242 20 21 2 gb_27
243 22 23 2 gb_5
244 22 24 2 gb_10
245 24 25 2 gb_2
246 24 26 2 gb_21
247 26 27 2 gb_27
248 27 28 2 gb_5
249 27 29 2 gb_10
250 29 30 2 gb_2
251 29 31 2 gb_21
252 31 32 2 gb_27
253 31 45 2 gb_27
254 32 33 2 gb_27
255 33 34 2 gb_16
256 33 36 2 gb_16
257 34 35 2 gb_3
258 34 38 2 gb_16
259 36 37 2 gb_3
260 36 40 2 gb_16
261 38 39 2 gb_3
262 38 42 2 gb_16
263 40 41 2 gb_3
264 40 42 2 gb_16
265 42 43 2 gb_13
266 43 44 2 gb_1
267 45 46 2 gb_5
268 45 47 2 gb_10
269 47 48 2 gb_2
270 47 49 2 gb_21
271 49 50 2 gb_27
272 49 54 2 gb_27
273 50 51 2 gb_27
274 51 52 2 gb_6
275 51 53 2 gb_6
276 54 55 2 gb_5
277 54 56 2 gb_10
278 56 57 2 gb_2
279 56 58 2 gb_21
280 58 59 2 gb_27
281 58 67 2 gb_27
282 59 60 2 gb_27
283 60 61 2 gb_27
284 61 62 2 gb_27
285 62 63 2 gb_21
286 63 64 2 gb_2
287 63 65 2 gb_2
288 63 66 2 gb_2
289 67 68 2 gb_5
290 67 69 2 gb_10
291 69 70 2 gb_2
292 69 71 2 gb_21
293 71 72 2 gb_27
294 71 76 2 gb_27
295 72 73 2 gb_27
296 72 74 2 gb_27
297 73 75 2 gb_27
298 76 77 2 gb_5
299 76 78 2 gb_10
300 78 79 2 gb_21
301 78 82 2 gb_21
302 79 80 2 gb_27
303 79 83 2 gb_27
304 80 81 2 gb_27
305 81 82 2 gb_27
306 83 84 2 gb_5
307 83 85 2 gb_10
308 85 86 2 gb_2
309 85 87 2 gb_21
310 87 88 2 gb_27
311 87 92 2 gb_27
312 88 89 2 gb_27
313 89 90 2 gb_6
314 89 91 2 gb_6
315 92 93 2 gb_5
316 92 94 2 gb_10
317 94 95 2 gb_2
318 94 96 2 gb_21
319 96 97 2 gb_27
320 96 110 2 gb_27
321 97 98 2 gb_27
322 98 99 2 gb_16
323 98 101 2 gb_16
324 99 100 2 gb_3
325 99 103 2 gb_16
326 101 102 2 gb_3
327 101 105 2 gb_16
328 103 104 2 gb_3
329 103 107 2 gb_16
330 105 106 2 gb_3
331 105 107 2 gb_16
332 107 108 2 gb_13
333 108 109 2 gb_1
334 110 111 2 gb_5
335 110 112 2 gb_10
336 112 113 2 gb_2
337 112 114 2 gb_21
338 114 115 2 gb_27
339 114 124 2 gb_27
340 115 116 2 gb_27
341 116 117 2 gb_10
342 116 118 2 gb_10
343 117 120 2 gb_10
344 118 119 2 gb_3
345 118 122 2 gb_10
346 120 121 2 gb_3
347 120 122 2 gb_10
348 122 123 2 gb_2
349 124 125 2 gb_5
350 124 126 2 gb_10
351 126 127 2 gb_2
352 126 128 2 gb_21
353 128 129 2 gb_27
354 128 133 2 gb_27
355 129 130 2 gb_27
356 130 131 2 gb_32
357 131 132 2 gb_31
358 133 134 2 gb_5
359 133 135 2 gb_10
360 135 136 2 gb_2
361 135 137 2 gb_21
362 137 138 2 gb_27
363 137 154 2 gb_27
364 138 139 2 gb_27
365 139 140 2 gb_10
366 139 142 2 gb_16
367 140 141 2 gb_3
368 140 143 2 gb_10
369 142 145 2 gb_16
370 142 146 2 gb_16
371 143 144 2 gb_2
372 143 145 2 gb_10
373 145 148 2 gb_16
374 146 147 2 gb_3
375 146 150 2 gb_16
376 148 149 2 gb_3
377 148 152 2 gb_16
378 150 151 2 gb_3
379 150 152 2 gb_16
380 152 153 2 gb_3
381 154 155 2 gb_5
382 154 156 2 gb_10
383 156 157 2 gb_2
384 156 158 2 gb_21
385 158 159 2 gb_27
386 158 162 2 gb_27
387 159 160 2 gb_27
388 159 161 2 gb_27
389 162 163 2 gb_5
390 162 164 2 gb_10
391 164 165 2 gb_2
392 164 166 2 gb_21
393 166 167 2 gb_27
394 166 168 2 gb_27
395 168 169 2 gb_6
396 168 170 2 gb_6
398 [ pairs ]
399 ; ai aj funct c0 c1 c2 c3
400 1 8 1
401 1 9 1
402 2 6 1
403 2 7 1
404 3 6 1
405 3 7 1
406 4 6 1
407 4 7 1
408 5 10 1
409 5 11 1
410 6 8 1
411 6 9 1
412 7 12 1
413 7 15 1
414 8 10 1
415 8 11 1
416 9 13 1
417 9 14 1
418 9 16 1
419 9 17 1
420 10 12 1
421 10 15 1
422 11 18 1
423 11 21 1
424 12 16 1
425 12 17 1
426 13 15 1
427 14 15 1
428 15 19 1
429 15 20 1
430 15 22 1
431 16 18 1
432 16 21 1
433 17 23 1
434 17 24 1
435 18 25 1
436 18 26 1
437 19 23 1
438 19 24 1
439 20 22 1
440 21 22 1
441 22 27 1
442 23 25 1
443 23 26 1
444 24 28 1
445 24 29 1
446 25 27 1
447 26 30 1
448 26 31 1
449 27 32 1
450 27 45 1
451 28 30 1
452 28 31 1
453 29 33 1
454 29 46 1
455 29 47 1
456 30 32 1
457 30 45 1
458 31 34 1
459 31 36 1
460 31 48 1
461 31 49 1
462 32 46 1
463 32 47 1
464 33 45 1
465 38 44 1
466 40 44 1
467 45 50 1
468 45 54 1
469 46 48 1
470 46 49 1
471 47 51 1
472 47 55 1
473 47 56 1
474 48 50 1
475 48 54 1
476 49 52 1
477 49 53 1
478 49 57 1
479 49 58 1
480 50 55 1
481 50 56 1
482 51 54 1
483 54 59 1
484 54 67 1
485 55 57 1
486 55 58 1
487 56 60 1
488 56 68 1
489 56 69 1
490 57 59 1
491 57 67 1
492 58 61 1
493 58 70 1
494 58 71 1
495 59 62 1
496 59 68 1
497 59 69 1
498 60 63 1
499 60 67 1
500 61 64 1
501 61 65 1
502 61 66 1
503 67 72 1
504 67 76 1
505 68 70 1
506 68 71 1
507 69 73 1
508 69 74 1
509 69 77 1
510 69 78 1
511 70 72 1
512 70 76 1
513 71 75 1
514 71 79 1
515 71 82 1
516 72 77 1
517 72 78 1
518 73 76 1
519 74 75 1
520 74 76 1
521 76 80 1
522 76 81 1
523 76 83 1
524 77 79 1
525 77 82 1
526 78 84 1
527 78 85 1
528 79 86 1
529 79 87 1
530 80 84 1
531 80 85 1
532 81 83 1
533 82 83 1
534 83 88 1
535 83 92 1
536 84 86 1
537 84 87 1
538 85 89 1
539 85 93 1
540 85 94 1
541 86 88 1
542 86 92 1
543 87 90 1
544 87 91 1
545 87 95 1
546 87 96 1
547 88 93 1
548 88 94 1
549 89 92 1
550 92 97 1
551 92 110 1
552 93 95 1
553 93 96 1
554 94 98 1
555 94 111 1
556 94 112 1
557 95 97 1
558 95 110 1
559 96 99 1
560 96 101 1
561 96 113 1
562 96 114 1
563 97 111 1
564 97 112 1
565 98 110 1
566 103 109 1
567 105 109 1
568 110 115 1
569 110 124 1
570 111 113 1
571 111 114 1
572 112 116 1
573 112 125 1
574 112 126 1
575 113 115 1
576 113 124 1
577 114 117 1
578 114 118 1
579 114 127 1
580 114 128 1
581 115 125 1
582 115 126 1
583 116 124 1
584 124 129 1
585 124 133 1
586 125 127 1
587 125 128 1
588 126 130 1
589 126 134 1
590 126 135 1
591 127 129 1
592 127 133 1
593 128 131 1
594 128 136 1
595 128 137 1
596 129 132 1
597 129 134 1
598 129 135 1
599 130 133 1
600 133 138 1
601 133 154 1
602 134 136 1
603 134 137 1
604 135 139 1
605 135 155 1
606 135 156 1
607 136 138 1
608 136 154 1
609 137 140 1
610 137 142 1
611 137 157 1
612 137 158 1
613 138 155 1
614 138 156 1
615 139 154 1
616 154 159 1
617 154 162 1
618 155 157 1
619 155 158 1
620 156 160 1
621 156 161 1
622 156 163 1
623 156 164 1
624 157 159 1
625 157 162 1
626 158 165 1
627 158 166 1
628 159 163 1
629 159 164 1
630 160 162 1
631 161 162 1
632 162 167 1
633 162 168 1
634 163 165 1
635 163 166 1
636 164 169 1
637 164 170 1
638 165 167 1
639 165 168 1
640 167 169 1
641 167 170 1
643 [ angles ]
644 ; ai aj ak funct c0 c1 c2 c3
645 2 1 3 2 ga_10
646 2 1 4 2 ga_10
647 2 1 5 2 ga_11
648 3 1 4 2 ga_10
649 3 1 5 2 ga_11
650 4 1 5 2 ga_11
651 1 5 6 2 ga_13
652 1 5 7 2 ga_13
653 6 5 7 2 ga_13
654 5 7 8 2 ga_30
655 5 7 9 2 ga_19
656 8 7 9 2 ga_33
657 7 9 10 2 ga_32
658 7 9 11 2 ga_31
659 10 9 11 2 ga_18
660 9 11 12 2 ga_13
661 9 11 15 2 ga_13
662 12 11 15 2 ga_13
663 11 12 13 2 ga_15
664 11 12 14 2 ga_15
665 13 12 14 2 ga_15
666 11 15 16 2 ga_30
667 11 15 17 2 ga_19
668 16 15 17 2 ga_33
669 15 17 18 2 ga_31
670 15 17 21 2 ga_31
671 18 17 21 2 ga_21
672 17 18 19 2 ga_13
673 17 18 22 2 ga_13
674 19 18 22 2 ga_13
675 18 19 20 2 ga_13
676 19 20 21 2 ga_13
677 17 21 20 2 ga_13
678 18 22 23 2 ga_30
679 18 22 24 2 ga_19
680 23 22 24 2 ga_33
681 22 24 25 2 ga_32
682 22 24 26 2 ga_31
683 25 24 26 2 ga_18
684 24 26 27 2 ga_13
685 26 27 28 2 ga_30
686 26 27 29 2 ga_19
687 28 27 29 2 ga_33
688 27 29 30 2 ga_32
689 27 29 31 2 ga_31
690 30 29 31 2 ga_18
691 29 31 32 2 ga_13
692 29 31 45 2 ga_13
693 32 31 45 2 ga_13
694 31 32 33 2 ga_15
695 32 33 34 2 ga_27
696 32 33 36 2 ga_27
697 34 33 36 2 ga_27
698 33 34 35 2 ga_25
699 33 34 38 2 ga_27
700 35 34 38 2 ga_25
701 33 36 37 2 ga_25
702 33 36 40 2 ga_27
703 37 36 40 2 ga_25
704 34 38 39 2 ga_25
705 34 38 42 2 ga_27
706 39 38 42 2 ga_25
707 36 40 41 2 ga_25
708 36 40 42 2 ga_27
709 41 40 42 2 ga_25
710 38 42 40 2 ga_27
711 38 42 43 2 ga_27
712 40 42 43 2 ga_27
713 42 43 44 2 ga_12
714 31 45 46 2 ga_30
715 31 45 47 2 ga_19
716 46 45 47 2 ga_33
717 45 47 48 2 ga_32
718 45 47 49 2 ga_31
719 48 47 49 2 ga_18
720 47 49 50 2 ga_13
721 47 49 54 2 ga_13
722 50 49 54 2 ga_13
723 49 50 51 2 ga_15
724 50 51 52 2 ga_22
725 50 51 53 2 ga_22
726 52 51 53 2 ga_38
727 49 54 55 2 ga_30
728 49 54 56 2 ga_19
729 55 54 56 2 ga_33
730 54 56 57 2 ga_32
731 54 56 58 2 ga_31
732 57 56 58 2 ga_18
733 56 58 59 2 ga_13
734 56 58 67 2 ga_13
735 59 58 67 2 ga_13
736 58 59 60 2 ga_15
737 59 60 61 2 ga_15
738 60 61 62 2 ga_15
739 61 62 63 2 ga_15
740 62 63 64 2 ga_11
741 62 63 65 2 ga_11
742 62 63 66 2 ga_11
743 64 63 65 2 ga_10
744 64 63 66 2 ga_10
745 65 63 66 2 ga_10
746 58 67 68 2 ga_30
747 58 67 69 2 ga_19
748 68 67 69 2 ga_33
749 67 69 70 2 ga_32
750 67 69 71 2 ga_31
751 70 69 71 2 ga_18
752 69 71 72 2 ga_13
753 69 71 76 2 ga_13
754 72 71 76 2 ga_13
755 71 72 73 2 ga_15
756 71 72 74 2 ga_15
757 73 72 74 2 ga_15
758 72 73 75 2 ga_15
759 71 76 77 2 ga_30
760 71 76 78 2 ga_19
761 77 76 78 2 ga_33
762 76 78 79 2 ga_31
763 76 78 82 2 ga_31
764 79 78 82 2 ga_21
765 78 79 80 2 ga_13
766 78 79 83 2 ga_13
767 80 79 83 2 ga_13
768 79 80 81 2 ga_13
769 80 81 82 2 ga_13
770 78 82 81 2 ga_13
771 79 83 84 2 ga_30
772 79 83 85 2 ga_19
773 84 83 85 2 ga_33
774 83 85 86 2 ga_32
775 83 85 87 2 ga_31
776 86 85 87 2 ga_18
777 85 87 88 2 ga_13
778 85 87 92 2 ga_13
779 88 87 92 2 ga_13
780 87 88 89 2 ga_15
781 88 89 90 2 ga_22
782 88 89 91 2 ga_22
783 90 89 91 2 ga_38
784 87 92 93 2 ga_30
785 87 92 94 2 ga_19
786 93 92 94 2 ga_33
787 92 94 95 2 ga_32
788 92 94 96 2 ga_31
789 95 94 96 2 ga_18
790 94 96 97 2 ga_13
791 94 96 110 2 ga_13
792 97 96 110 2 ga_13
793 96 97 98 2 ga_15
794 97 98 99 2 ga_27
795 97 98 101 2 ga_27
796 99 98 101 2 ga_27
797 98 99 100 2 ga_25
798 98 99 103 2 ga_27
799 100 99 103 2 ga_25
800 98 101 102 2 ga_25
801 98 101 105 2 ga_27
802 102 101 105 2 ga_25
803 99 103 104 2 ga_25
804 99 103 107 2 ga_27
805 104 103 107 2 ga_25
806 101 105 106 2 ga_25
807 101 105 107 2 ga_27
808 106 105 107 2 ga_25
809 103 107 105 2 ga_27
810 103 107 108 2 ga_27
811 105 107 108 2 ga_27
812 107 108 109 2 ga_12
813 96 110 111 2 ga_30
814 96 110 112 2 ga_19
815 111 110 112 2 ga_33
816 110 112 113 2 ga_32
817 110 112 114 2 ga_31
818 113 112 114 2 ga_18
819 112 114 115 2 ga_13
820 112 114 124 2 ga_13
821 115 114 124 2 ga_13
822 114 115 116 2 ga_15
823 115 116 117 2 ga_37
824 115 116 118 2 ga_37
825 117 116 118 2 ga_7
826 116 117 120 2 ga_7
827 116 118 119 2 ga_36
828 116 118 122 2 ga_7
829 119 118 122 2 ga_36
830 117 120 121 2 ga_36
831 117 120 122 2 ga_7
832 121 120 122 2 ga_36
833 118 122 120 2 ga_7
834 118 122 123 2 ga_36
835 120 122 123 2 ga_36
836 114 124 125 2 ga_30
837 114 124 126 2 ga_19
838 125 124 126 2 ga_33
839 124 126 127 2 ga_32
840 124 126 128 2 ga_31
841 127 126 128 2 ga_18
842 126 128 129 2 ga_13
843 126 128 133 2 ga_13
844 129 128 133 2 ga_13
845 128 129 130 2 ga_15
846 129 130 131 2 ga_16
847 130 131 132 2 ga_4
848 128 133 134 2 ga_30
849 128 133 135 2 ga_19
850 134 133 135 2 ga_33
851 133 135 136 2 ga_32
852 133 135 137 2 ga_31
853 136 135 137 2 ga_18
854 135 137 138 2 ga_13
855 135 137 154 2 ga_13
856 138 137 154 2 ga_13
857 137 138 139 2 ga_15
858 138 139 140 2 ga_37
859 138 139 142 2 ga_37
860 140 139 142 2 ga_7
861 139 140 141 2 ga_36
862 139 140 143 2 ga_7
863 141 140 143 2 ga_36
864 139 142 145 2 ga_7
865 139 142 146 2 ga_39
866 145 142 146 2 ga_27
867 140 143 144 2 ga_36
868 140 143 145 2 ga_7
869 144 143 145 2 ga_36
870 142 145 143 2 ga_7
871 142 145 148 2 ga_27
872 143 145 148 2 ga_39
873 142 146 147 2 ga_25
874 142 146 150 2 ga_27
875 147 146 150 2 ga_25
876 145 148 149 2 ga_25
877 145 148 152 2 ga_27
878 149 148 152 2 ga_25
879 146 150 151 2 ga_25
880 146 150 152 2 ga_27
881 151 150 152 2 ga_25
882 148 152 150 2 ga_27
883 148 152 153 2 ga_25
884 150 152 153 2 ga_25
885 137 154 155 2 ga_30
886 137 154 156 2 ga_19
887 155 154 156 2 ga_33
888 154 156 157 2 ga_32
889 154 156 158 2 ga_31
890 157 156 158 2 ga_18
891 156 158 159 2 ga_13
892 156 158 162 2 ga_13
893 159 158 162 2 ga_13
894 158 159 160 2 ga_15
895 158 159 161 2 ga_15
896 160 159 161 2 ga_15
897 158 162 163 2 ga_30
898 158 162 164 2 ga_19
899 163 162 164 2 ga_33
900 162 164 165 2 ga_32
901 162 164 166 2 ga_31
902 165 164 166 2 ga_18
903 164 166 167 2 ga_13
904 164 166 168 2 ga_13
905 167 166 168 2 ga_13
906 166 168 169 2 ga_22
907 166 168 170 2 ga_22
908 169 168 170 2 ga_38
910 [ dihedrals ]
911 ; ai aj ak al funct c0 c1 c2 c3 c4 c5
912 2 1 5 7 1 gd_39
913 1 5 7 9 1 gd_40
914 5 7 9 11 1 gd_14
915 7 9 11 15 1 gd_39
916 9 11 12 13 1 gd_34
917 9 11 15 17 1 gd_40
918 11 15 17 18 1 gd_14
919 15 17 18 22 1 gd_39
920 18 17 21 20 1 gd_39
921 17 18 19 20 1 gd_34
922 17 18 22 24 1 gd_40
923 18 19 20 21 1 gd_34
924 19 20 21 17 1 gd_34
925 18 22 24 26 1 gd_14
926 22 24 26 27 1 gd_39
927 24 26 27 29 1 gd_40
928 26 27 29 31 1 gd_14
929 27 29 31 45 1 gd_39
930 29 31 32 33 1 gd_34
931 29 31 45 47 1 gd_40
932 31 32 33 34 1 gd_40
933 38 42 43 44 1 gd_11
934 31 45 47 49 1 gd_14
935 45 47 49 54 1 gd_39
936 47 49 50 51 1 gd_34
937 47 49 54 56 1 gd_40
938 49 50 51 52 1 gd_40
939 49 54 56 58 1 gd_14
940 54 56 58 67 1 gd_39
941 56 58 59 60 1 gd_34
942 56 58 67 69 1 gd_40
943 58 59 60 61 1 gd_34
944 59 60 61 62 1 gd_34
945 60 61 62 63 1 gd_34
946 61 62 63 64 1 gd_29
947 58 67 69 71 1 gd_14
948 67 69 71 76 1 gd_39
949 69 71 72 73 1 gd_34
950 69 71 76 78 1 gd_40
951 71 72 73 75 1 gd_34
952 71 76 78 79 1 gd_14
953 76 78 79 83 1 gd_39
954 79 78 82 81 1 gd_39
955 78 79 80 81 1 gd_34
956 78 79 83 85 1 gd_40
957 79 80 81 82 1 gd_34
958 80 81 82 78 1 gd_34
959 79 83 85 87 1 gd_14
960 83 85 87 92 1 gd_39
961 85 87 88 89 1 gd_34
962 85 87 92 94 1 gd_40
963 87 88 89 90 1 gd_40
964 87 92 94 96 1 gd_14
965 92 94 96 110 1 gd_39
966 94 96 97 98 1 gd_34
967 94 96 110 112 1 gd_40
968 96 97 98 99 1 gd_40
969 103 107 108 109 1 gd_11
970 96 110 112 114 1 gd_14
971 110 112 114 124 1 gd_39
972 112 114 115 116 1 gd_34
973 112 114 124 126 1 gd_40
974 114 115 116 117 1 gd_40
975 114 124 126 128 1 gd_14
976 124 126 128 133 1 gd_39
977 126 128 129 130 1 gd_34
978 126 128 133 135 1 gd_40
979 128 129 130 131 1 gd_34
980 129 130 131 132 1 gd_26
981 128 133 135 137 1 gd_14
982 133 135 137 154 1 gd_39
983 135 137 138 139 1 gd_34
984 135 137 154 156 1 gd_40
985 137 138 139 142 1 gd_40
986 137 154 156 158 1 gd_14
987 154 156 158 162 1 gd_39
988 156 158 159 160 1 gd_34
989 156 158 162 164 1 gd_40
990 158 162 164 166 1 gd_14
991 162 164 166 168 1 gd_39
992 164 166 168 170 1 gd_40
994 [ dihedrals ]
995 ; ai aj ak al funct c0 c1 c2 c3
996 5 1 7 6 2 gi_2
997 7 5 9 8 2 gi_1
998 9 7 11 10 2 gi_1
999 11 9 15 12 2 gi_2
1000 11 13 14 12 2 gi_2
1001 15 11 17 16 2 gi_1
1002 17 15 18 21 2 gi_1
1003 18 17 22 19 2 gi_2
1004 22 18 24 23 2 gi_1
1005 24 22 26 25 2 gi_1
1006 27 26 29 28 2 gi_1
1007 29 27 31 30 2 gi_1
1008 31 29 45 32 2 gi_2
1009 32 36 34 33 2 gi_1
1010 33 34 38 42 2 gi_1
1011 33 36 40 42 2 gi_1
1012 34 33 38 35 2 gi_1
1013 34 33 36 40 2 gi_1
1014 34 38 42 40 2 gi_1
1015 36 33 40 37 2 gi_1
1016 36 33 34 38 2 gi_1
1017 36 40 42 38 2 gi_1
1018 38 42 34 39 2 gi_1
1019 40 42 36 41 2 gi_1
1020 42 38 40 43 2 gi_1
1021 45 31 47 46 2 gi_1
1022 47 45 49 48 2 gi_1
1023 49 47 54 50 2 gi_2
1024 50 53 52 51 2 gi_1
1025 54 49 56 55 2 gi_1
1026 56 54 58 57 2 gi_1
1027 58 56 67 59 2 gi_2
1028 67 58 69 68 2 gi_1
1029 69 67 71 70 2 gi_1
1030 71 69 76 72 2 gi_2
1031 71 74 73 72 2 gi_2
1032 76 71 78 77 2 gi_1
1033 78 76 79 82 2 gi_1
1034 79 78 83 80 2 gi_2
1035 83 79 85 84 2 gi_1
1036 85 83 87 86 2 gi_1
1037 87 85 92 88 2 gi_2
1038 88 91 90 89 2 gi_1
1039 92 87 94 93 2 gi_1
1040 94 92 96 95 2 gi_1
1041 96 94 110 97 2 gi_2
1042 97 101 99 98 2 gi_1
1043 98 99 103 107 2 gi_1
1044 98 101 105 107 2 gi_1
1045 99 98 103 100 2 gi_1
1046 99 98 101 105 2 gi_1
1047 99 103 107 105 2 gi_1
1048 101 98 105 102 2 gi_1
1049 101 98 99 103 2 gi_1
1050 101 105 107 103 2 gi_1
1051 103 107 99 104 2 gi_1
1052 105 107 101 106 2 gi_1
1053 107 103 105 108 2 gi_1
1054 110 96 112 111 2 gi_1
1055 112 110 114 113 2 gi_1
1056 114 112 124 115 2 gi_2
1057 115 118 117 116 2 gi_1
1058 116 118 122 120 2 gi_1
1059 116 117 120 122 2 gi_1
1060 117 120 122 118 2 gi_1
1061 117 116 118 122 2 gi_1
1062 118 116 122 119 2 gi_1
1063 118 116 117 120 2 gi_1
1064 120 117 122 121 2 gi_1
1065 122 118 120 123 2 gi_1
1066 124 114 126 125 2 gi_1
1067 126 124 128 127 2 gi_1
1068 128 126 133 129 2 gi_2
1069 133 128 135 134 2 gi_1
1070 135 133 137 136 2 gi_1
1071 137 135 154 138 2 gi_2
1072 138 142 140 139 2 gi_1
1073 139 146 145 142 2 gi_1
1074 139 142 145 143 2 gi_1
1075 139 140 143 145 2 gi_1
1076 140 139 143 141 2 gi_1
1077 140 143 145 142 2 gi_1
1078 140 139 142 145 2 gi_1
1079 142 139 140 143 2 gi_1
1080 142 145 148 152 2 gi_1
1081 142 146 150 152 2 gi_1
1082 143 140 145 144 2 gi_1
1083 143 148 142 145 2 gi_1
1084 145 142 146 150 2 gi_1
1085 145 148 152 150 2 gi_1
1086 146 142 150 147 2 gi_1
1087 146 142 145 148 2 gi_1
1088 146 150 152 148 2 gi_1
1089 148 145 152 149 2 gi_1
1090 150 146 152 151 2 gi_1
1091 152 148 150 153 2 gi_1
1092 154 137 156 155 2 gi_1
1093 156 154 158 157 2 gi_1
1094 158 156 162 159 2 gi_2
1095 158 160 161 159 2 gi_2
1096 162 158 164 163 2 gi_1
1097 164 162 166 165 2 gi_1
1098 166 164 168 167 2 gi_2
1099 168 166 170 169 2 gi_1
1101 ; Include Position restraint file
1102 #ifdef POSRES
1103 #include "posre.itp"
1104 #endif
1106 ; Include water topology
1107 #include "gromos53a6.ff/spce.itp"
1109 #ifdef POSRES_WATER
1110 ; Position restraint for each water oxygen
1111 [ position_restraints ]
1112 ; i funct fcx fcy fcz
1113 1 1 1000 1000 1000
1114 #endif
1116 ; Include topology for ions
1117 #include "gromos53a6.ff/ions.itp"
1119 [ system ]
1120 ; Name
1121 Protein (third fragment of regressiontests/complex/aminoacids.gro)
1123 [ molecules ]
1124 ; Compound #mols
1125 Protein 1
1126 ]]></String>
1127 </File>
1128 </OutputFiles>
1129 </ReferenceData>